Package etomica.potential

Class P2HardAssociation

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2HardSpherical

etomica.potential.P2HardAssociation

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Spherical, PotentialHard

public class P2HardAssociation
extends Potential2HardSpherical

Purely attractive square-well potential with no repulsive core. Similar to P2Tether, but permits atoms to separate.

Field Summary

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2HardSpherical

boundary, dr

Constructor Summary

Constructors

Constructor	Description
P2HardAssociation(Space space)
P2HardAssociation(Space space, double wellDiameter, double epsilon)

Method Summary

Modifier and Type	Method	Description
void	bump(IAtomList pair, double falseTime)	Implements the collision dynamics.
double	collisionTime(IAtomList pair, double falseTime)	Computes the next time of collision of the given atomPair assuming free flight.
double	energyChange()	returns change in potential energy due to the last collision
double	getEpsilon()	Accessor method for depth of well.
Dimension	getEpsilonDimension()
double	getRange()	Returns the well diameter.
double	getWellDiameter()	Accessor for well diameter.
Dimension	getWellDiameterDimension()
double	lastCollisionVirial()	Value of the virial from the most recent collision.
Tensor	lastCollisionVirialTensor()	Value of the virial from the most recent collision, decomposed into it tensoral elements.
void	setEpsilon(double s)	Accessor method for depth of well.
void	setWellDiameter(double w)	Accessor for well-diameter.
double	u(double r2)	Returns -epsilon if less than well diameter, or zero otherwise.

Methods inherited from interface etomica.potential.IPotential

nBody

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.potential.Potential

nBody

Methods inherited from class etomica.potential.Potential2HardSpherical

energy, setBox

Constructor Detail

P2HardAssociation

public P2HardAssociation(Space space)

P2HardAssociation

public P2HardAssociation(Space space,
                         double wellDiameter,
                         double epsilon)

Method Detail

bump

public void bump(IAtomList pair,
                 double falseTime)

Implements the collision dynamics. Does not deal with the hard cores, only the wells. This section is essentially the same as PotentialSquareWell without the hard core section.

lastCollisionVirial

public double lastCollisionVirial()

Description copied from interface: PotentialHard

Value of the virial from the most recent collision.

Returns:

double virial value

energyChange

public double energyChange()

Description copied from interface: PotentialHard

returns change in potential energy due to the last collision

lastCollisionVirialTensor

public Tensor lastCollisionVirialTensor()

Description copied from interface: PotentialHard

Value of the virial from the most recent collision, decomposed into it tensoral elements.

Returns:

Tensor

collisionTime

public double collisionTime(IAtomList pair,
                            double falseTime)

Computes the next time of collision of the given atomPair assuming free flight. Only computes the next collision of the wells. Takes into account both separation and convergence.

u

public double u(double r2)

Returns -epsilon if less than well diameter, or zero otherwise.

Specified by:

u in interface Potential2Spherical

Specified by:

u in class Potential2HardSpherical

Parameters:

r2 - the square of the distance between the particles.

getWellDiameter

public double getWellDiameter()

Accessor for well diameter. Since the well-diameter is not a multiplier in this potential as in square well, it is necessary to be able to set this manually if so desired.

setWellDiameter

public void setWellDiameter(double w)

Accessor for well-diameter. Allows manual changing of the well diameter since it is not merely a multiple of the core-diameter as in square well.

getWellDiameterDimension

public Dimension getWellDiameterDimension()

getRange

public double getRange()

Returns the well diameter.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class Potential

getEpsilon

public double getEpsilon()

Accessor method for depth of well.

setEpsilon

public void setEpsilon(double s)

Accessor method for depth of well.

getEpsilonDimension

public Dimension getEpsilonDimension()